GENERAL INFO

Title: 69__cl_benzopiperidine_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477724
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C11H15BCl2N
Calculation type: Geometry optimization Minimum
Method(s): wb97xd nosymm
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -1428.40354177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1164 5.9963 -2.7121 10.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3755 -127.3691 -119.2644 11.4413 -8.0258 1.7640

JOB |

Energies

Energy Value Units
SCF Done: -1428.40354177 Eh
Zero-point correction 0.246425 Eh
Thermal correction to Energy 0.260253 Eh
Thermal correction to Enthalpy 0.261197 Eh
Thermal correction to Gibbs Free Energy 0.205237 Eh
Sum of electronic and zero-point Energies -1428.157117 Eh
Sum of electronic and thermal Energies -1428.143288 Eh
Sum of electronic and thermal Enthalpies -1428.142344 Eh
Sum of electronic and thermal Free Energies -1428.198305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1164 5.9963 -2.7121 10.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3755 -127.3691 -119.2644 11.4413 -8.0258 1.7640

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